Esempio n. 1
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 def test_mc1step_9o8e(self):
     mc = mcscf.density_fit(mcscf.CASSCF(mf, 9, 8))
     mc.conv_tol = 1e-8
     mo = mf.mo_coeff.copy()
     mo[:,[15,16,17,18]] = mf.mo_coeff[:,[17,18,15,16]]
     emc = mc.mc1step(mo)[0]
     self.assertAlmostEqual(emc, -230.72211519779304, 6)
Esempio n. 2
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    def test_get_h2eff(self):
        mc1 = mcscf.CASSCF(m, 4, 4).approx_hessian()
        eri1 = mc1.get_h2eff(m.mo_coeff[:,5:9])
        eri2 = mc1.get_h2cas(m.mo_coeff[:,5:9])
        self.assertAlmostEqual(abs(eri1-eri2).max(), 0, 12)

        mc1 = mcscf.density_fit(mcscf.CASSCF(m, 4, 4))
        eri1 = mc1.get_h2eff(m.mo_coeff[:,5:9])
        eri2 = mc1.get_h2cas(m.mo_coeff[:,5:9])
        self.assertTrue(abs(eri1-eri2).max() > 1e-5)
Esempio n. 3
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    def test_get_h2eff(self):
        mc1 = mcscf.CASSCF(m, 4, 4).approx_hessian()
        eri1 = mc1.get_h2eff(m.mo_coeff[:, 5:9])
        eri2 = mc1.get_h2cas(m.mo_coeff[:, 5:9])
        self.assertAlmostEqual(abs(eri1 - eri2).max(), 0, 12)

        mc1 = mcscf.density_fit(mcscf.CASSCF(m, 4, 4))
        eri1 = mc1.get_h2eff(m.mo_coeff[:, 5:9])
        eri2 = mc1.get_h2cas(m.mo_coeff[:, 5:9])
        self.assertTrue(abs(eri1 - eri2).max() > 1e-5)
Esempio n. 4
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mol.verbose = 4
mol.output = 'fepor.out'
mol.spin = 4
mol.symmetry = True
mol.build()

mf = scf.ROHF(mol)
mf = scf.fast_newton(mf)

#
# CAS(8e, 11o)
#
# mcscf.density_fit approximates the orbital hessian.  It does not affect
# CASSCF results.
#
mc = mcscf.density_fit(mcscf.CASSCF(mf, 11, 8))
idx = [i for i,s in enumerate(mol.spheric_labels(1)) if 'Fe 3d' in s or 'Fe 4d' in s]
mo = dmet_cas(mc, mf.make_rdm1(), idx)

mc.fcisolver.wfnsym = 'Ag'
mc.kernel(mo)
#mc.analyze()
e_q = mc.e_tot  # -2244.82910509839
cas_q = mc.mo_coeff[:,mc.ncore:mc.ncore+mc.ncas]






Esempio n. 5
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 def test_h1e_for_cas(self):
     mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4))
     mo = m.mo_coeff
     h0 = mcscf.casci.h1e_for_cas(mc, mo, 4, 5)[0]
     h1 = mcscf.mc1step.h1e_for_cas(mc, mo, mc.ao2mo(mo))
     self.assertTrue(numpy.allclose(h0, h1))
Esempio n. 6
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 def test_mc2step_symm_6o6e(self):
     mc = mcscf.density_fit(mcscf.CASSCF(msym, 6, 6))
     emc = mc.mc2step()[0]
     self.assertAlmostEqual(emc, -108.980105451388, 7)
Esempio n. 7
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 def test_mc2step_symm_4o4e(self):
     mc = mcscf.density_fit(mcscf.CASSCF(msym, 4, 4))
     emc = mc.mc2step()[0]
     self.assertAlmostEqual(emc, -108.913786407955, 7)
     self.assertAlmostEqual(numpy.linalg.norm(mc.analyze()), 2.7015375913946591, 4)
mol.spin = 4
mol.symmetry = True
mol.build()

mf = scf.ROHF(mol)
mf = scf.fast_newton(mf)

#
# CAS(16e, 20o)
#
# mcscf.density_fit approximates the orbital hessian.  It does not affect
# results.  The N-2pz orbitals introduces more entanglement to environment.
# 5 bath orbitals which have the strongest entanglement to impurity are
# considered in active space.
#
mc = mcscf.density_fit(dmrgscf.dmrgci.DMRGSCF(mf, 20, 16))
idx = [i for i,s in enumerate(mol.spheric_labels(1))
       if 'Fe 3d' in s or 'Fe 4d' in s or 'Fe 4s' in s or 'N 2pz' in s]
mo = dmet_cas(mc, mf.make_rdm1(), idx)

mc.fcisolver.wfnsym = 'Ag'
mc.kernel(mo)
#mc.analyze()
e_q = mc.e_tot  # -2244.90267106288
cas_q = mc.mo_coeff[:,mc.ncore:mc.ncore+mc.ncas]

#
# call DMRG-NEVPT2 (about 2 days, 100 GB memory)
#
ept2_q = mrpt.nevpt2.sc_nevpt(mc)
Esempio n. 9
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 def test_mc1step_4o4e(self):
     mc = mcscf.density_fit(mcscf.CASSCF(mf, 4, 4))
     mc.conv_tol = 1e-8
     emc = mc.mc1step()[0]
     self.assertAlmostEqual(emc, -230.6627383823, 7)
Esempio n. 10
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mol.verbose = 4
mol.output = 'fepor.out'
mol.spin = 4
mol.symmetry = True
mol.build()

mf = scf.ROHF(mol)
mf = scf.fast_newton(mf)

#
# CAS(8e, 11o)
#
# mcscf.density_fit approximates the orbital hessian.  It does not affect
# CASSCF results.
#
mc = mcscf.density_fit(mcscf.CASSCF(mf, 11, 8))
idx = [i for i,s in enumerate(mol.spheric_labels(1)) if 'Fe 3d' in s or 'Fe 4d' in s]
mo = dmet_cas(mc, mf.make_rdm1(), idx)

mc.fcisolver.wfnsym = 'Ag'
mc.kernel(mo)
#mc.analyze()
e_q = mc.e_tot  # -2244.82910509839
cas_q = mc.mo_coeff[:,mc.ncore:mc.ncore+mc.ncas]






Esempio n. 11
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mol.spin = 4
mol.symmetry = True
mol.build()

mf = scf.ROHF(mol)
mf = scf.fast_newton(mf)

#
# CAS(16e, 20o)
#
# mcscf.density_fit approximates the orbital hessian.  It does not affect
# results.  The N-2pz orbitals introduces more entanglement to environment.
# 5 bath orbitals which have the strongest entanglement to impurity are
# considered in active space.
#
mc = mcscf.density_fit(dmrgscf.dmrgci.DMRGSCF(mf, 20, 16))
idx = [
    i for i, s in enumerate(mol.spheric_labels(1))
    if 'Fe 3d' in s or 'Fe 4d' in s or 'Fe 4s' in s or 'N 2pz' in s
]
mo = dmet_cas(mc, mf.make_rdm1(), idx)

mc.fcisolver.wfnsym = 'Ag'
mc.kernel(mo)
#mc.analyze()
e_q = mc.e_tot  # -2244.90267106288
cas_q = mc.mo_coeff[:, mc.ncore:mc.ncore + mc.ncas]

#
# call DMRG-NEVPT2 (about 2 days, 100 GB memory)
#
Esempio n. 12
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    ['H' , (-3.1855 , -3.1752 , 0.0000)],
    ['H' , (3.1855  , -3.1752 , 0.0000)],
]
mol.basis = 'ccpvdz'
mol.verbose = 4
mol.output = 'fepor.out'
mol.spin = 4
mol.symmetry = True
mol.build()

mf = scf.ROHF(mol)
mf = scf.fast_newton(mf)
idx3d4d = [i for i,s in enumerate(mol.spheric_labels(1))
           if 'Fe 3d' in s or 'Fe 4d' in s]
ncas, nelecas, mo = dmet_cas.guess_cas(mf, mf.make_rdm1(), idx3d)
mc = mcscf.density_fit(mcscf.CASSCF(mf, ncas, nelecas)
mc.kernel(mo)
e_q = mc.e_tot  # -2244.82910509839







##################################################
#
# Triplet
#
##################################################
Esempio n. 13
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pyscf/example/scf/23-decorate_scf.py as an exmple
'''

mol = gto.Mole()
mol.build(
    atom = [
    ["C", (-0.65830719,  0.61123287, -0.00800148)],
    ["C", ( 0.73685281,  0.61123287, -0.00800148)],
    ["C", ( 1.43439081,  1.81898387, -0.00800148)],
    ["C", ( 0.73673681,  3.02749287, -0.00920048)],
    ["C", (-0.65808819,  3.02741487, -0.00967948)],
    ["C", (-1.35568919,  1.81920887, -0.00868348)],
    ["H", (-1.20806619, -0.34108413, -0.00755148)],
    ["H", ( 1.28636081, -0.34128013, -0.00668648)],
    ["H", ( 2.53407081,  1.81906387, -0.00736748)],
    ["H", ( 1.28693681,  3.97963587, -0.00925948)],
    ["H", (-1.20821019,  3.97969587, -0.01063248)],
    ["H", (-2.45529319,  1.81939187, -0.00886348)],],
    basis = 'ccpvtz'
)

mf = scf.RHF(mol)
mf.conv_tol = 1e-8
e = mf.kernel()

mc = mcscf.density_fit(mcscf.CASSCF(mf, 6, 6))
mo = mc.sort_mo([17,20,21,22,23,30])
mc.kernel(mo)
print('E(CAS) = %.12f, ref = -230.848493421389' % mc.e_tot)

Esempio n. 14
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 def test_mc2step_4o4e_df(self):
     mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4), auxbasis='weigend')
     emc = mc.mc2step()[0]
     self.assertAlmostEqual(emc, -108.91052310869014, 7)
Esempio n. 15
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 def test_mc2step_4o4e_df(self):
     mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4), auxbasis='weigend')
     emc = mc.mc2step()[0]
     self.assertAlmostEqual(emc, -108.91052310869014, 7)
 H  1.43795729 -5.04060815 0.04985411 
 H  -1.27684987 -5.06877289 -0.12824309 
 H  -5.00855059 -1.41765215 -0.01035659 
 H  -5.04737524 1.29653551 0.17667822 
 H  -1.40616152 5.05922415 0.08331755 
 H  1.31031821 5.09342413 -0.07916045 
 H  5.04427471 1.43839473 0.01993186 
 H  5.08063140 -1.27727697 0.17277168 
 O  0.09029280 0.03455842 -2.06604676 
 H  0.10929032 -0.90694603 -2.34586589 
 H  -0.74736518 0.39995573 -2.42321963 
 O  -0.05312529 -0.01378499 1.85709184 
 H  0.85240106 0.06013925 2.23423092 
"""
mol.basis = "cc-pvdz"
mol.output = "fepor5.out"
mol.charge = 1
mol.spin = 4
mol.build()

mf = scf.RHF(mol)
mf.level_shift_factor = 1.5
# mf.chkfile = 'fepor5.chk'
mf = scf.fast_scf(mf)

mc = mcscf.density_fit(mcscf.CASSCF(mf, 10, 10))
# search Fe 3d orbitals for DMET impurity
idx = [i for i, s in enumerate(mol.spheric_labels(1)) if "Fe 3d" in s]
mo = dmet_cas.dmet_cas(mc, mf.make_rdm1(), idx)
mc.kernel(mo)
Esempio n. 17
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 def test_mc2step_4o4e(self):
     mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4))
     emc = mc.mc2step()[0]
     self.assertAlmostEqual(emc, -108.913786407955, 7)
     self.assertAlmostEqual(numpy.linalg.norm(mc.analyze()), 4.17096333, 4)